CID 12835430

Coniferyl acetate

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CC(=O)OC/C=C/C1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+

InChIKey

XLZFUNZRKIQHOL-ONEGZZNKSA-N

Compound name

[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 44
Patents: 222.0892 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	223.096476	147.5
[M+Na]+	245.078418	155.3
[M-H]-	221.081924	150.0
[M+NH4]+	240.123023	165.5
[M+K]+	261.052358	153.3
[M+H-H2O]+	205.086460	141.6
[M+HCOO]-	267.087401	169.9
[M+CH3COO]-	281.103051	186.0
[M+Na-2H]-	243.063866	151.1
[M]+	222.08865142	151.0
[M]-	222.08974858	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe